Experiment: 1DY7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1AOF	PDB ENTRY 1AOF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	293	2.3 M AMMONIUM SULFATE 50MM POTASSIUM PHOSPHATE PH 7.0 CRYSTALS WERE REDUCED USING 20MM SODIUM DITHIONITE. THE CRYSTAL WAS TRANSFERRED TO A SOLUTION CONTAINING 2.3 M AMMONIUM SULFATE, 50 MM PHOSPHATE BUFFER PH 7 AND 15 % GLYCEROL. CO WAS INTRODUCED UNDER 15 ATM PRESSURE FOR 20 MINUTES AT -20 DEGREES.

Crystal Properties
Matthews coefficient	Solvent content
2.52	51

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		1998-12-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3		ESRF	ID14-3

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.57	30	87.3	0.04	0.04	12	2.1		148443			15.718

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.57	1.64	83.7		0.17	0.17	2.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1AOF	1.6	30	140697		88.7	0.178	0.199	RANDOM

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	31.2
p_special_tor	15
p_staggered_tor	12.3
p_planar_tor	7.3
p_multtor_nbd	0.238
p_singtor_nbd	0.175
p_xyhbond_nbd	0.143
p_chiral_restr	0.101
p_planar_d	0.05
p_angle_d	0.024

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	31.2
p_special_tor	15
p_staggered_tor	12.3
p_planar_tor	7.3
p_multtor_nbd	0.238
p_singtor_nbd	0.175
p_xyhbond_nbd	0.143
p_chiral_restr	0.101
p_planar_d	0.05
p_angle_d	0.024
p_plane_restr	0.023
p_bond_d	0.01
p_angle_deg
p_hb_or_metal_coord
p_mcbond_it
p_mcangle_it
p_scbond_it
p_scangle_it
p_xhyhbond_nbd
p_orthonormal_tor